In [1]:
Using backend: pytorch

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toxicity, 1/1 time
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41496 4924 8253 31
Molecule graph generation is complete !
Tasks: 0 Carcinogenicity **********************
Predict values: tensor(0.4743)
True values: tensor(1.)
O=[N+]([O-])c1cc[n+]([O-])c2ccccc12
O N+ O- N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7678)
True values: tensor(1.)
O=[N+]([O-])c1cc(C(O)=Nc2cccc(Br)c2)cs1
O N+ O- OH N Br S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.3635)
True values: tensor(1.)
O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1
O N+ O- O Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6537)
True values: tensor(1.)
O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1
O N+ O- N+ O O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8248)
True values: tensor(1.)
O=[N+]([O-])c1ccc2cccc3c2c1CC3
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8424)
True values: tensor(1.)
Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
H2N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8443)
True values: tensor(1.)
O=C(Cl)c1ccccc1[N+](=O)[O-]
O Cl N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8642)
True values: tensor(1.)
Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
H2N O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9108)
True values: tensor(1.)
O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
O N+ O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4883)
True values: tensor(1.)
COc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9174)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3c(O)ccc4c5ccccc5c1c2c34
O N+ O- HO 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7914)
True values: tensor(1.)
O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
O N+ O- N+ O O- Cl N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7670)
True values: tensor(1.)
O=c1oc2c([N+](=O)[O-])cccc2c2ccccc12
O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8378)
True values: tensor(1.)
Cc1ccc(S(=O)(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
S O O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4454)
True values: tensor(1.)
O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
O HO Cl N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.2126)
True values: tensor(1.)
[O-][N+]([O-])=C1CCCC1
O- N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9324)
True values: tensor(1.)
COc1ccc(N(CCCl)CCCl)c2cc([N+](=O)[O-])oc12
O N Cl Cl N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8528)
True values: tensor(1.)
O=[N+]([O-])c1cc2c3c(c1)CCc1cc([N+](=O)[O-])cc(c1-3)CC2
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9363)
True values: tensor(1.)
O=[N+]([O-])c1ccc2nc3ccccc3nc2c1
O N+ O- N N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4246)
True values: tensor(1.)
CCOP(=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
O P O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8840)
True values: tensor(1.)
O=c1c(=O)c2ccc([N+](=O)[O-])c3ccc4cccc1c4c32
O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7601)
True values: tensor(1.)
Nc1cccc([N+](=O)[O-])c1
H2N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6975)
True values: tensor(1.)
O=[N+]([O-])c1cccc2c(Cl)nsc12
O N+ O- Cl N S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9010)
True values: tensor(1.)
O=[N+]([O-])c1cc([N+](=O)[O-])c2cccc3c2c1-c1ccccc1-3
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5030)
True values: tensor(1.)
O=[N+]([O-])c1ccccc1SSC(Cl)=C(Cl)Cl
O N+ O- S S Cl Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8410)
True values: tensor(1.)
CN(C)CCCN=c1c2ccccc2[nH]c2c(Cl)ccc([N+](=O)[O-])c12
N N NH Cl N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7970)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)CCN2
O N+ O- NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8355)
True values: tensor(1.)
O=[N+]([O-])c1cc(C(O)=Nc2ccccc2F)cs1
O N+ O- OH N F S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8596)
True values: tensor(1.)
Cn1c([N+](=O)[O-])cnc1C1NC(CO)(CO)CO1
N N+ O O- N NH HO OH O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6740)
True values: tensor(1.)
Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9471)
True values: tensor(1.)
O=C1N=C(O)CN1N=CC=Cc1ccc([N+](=O)[O-])o1
O N OH N N N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7401)
True values: tensor(1.)
O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9483)
True values: tensor(1.)
COC(=O)C(=Cc1ccc([N+](=O)[O-])o1)[N+](=O)[O-]
O O N+ O O- O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6943)
True values: tensor(1.)
O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
O N+ O- Cl N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9064)
True values: tensor(1.)
COC(=O)C(C#N)=Cc1ccc([N+](=O)[O-])o1
O O N N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9043)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c3c4c(cccc4c4ccccc4c13)C(O)C2O
O N+ O- HO OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4476)
True values: tensor(1.)
O=C(O)C=Cc1cccc([N+](=O)[O-])c1
O HO N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6441)
True values: tensor(1.)
O=[N+]([O-])c1ccc(Nc2ccccc2O)c([N+](=O)[O-])c1
O N+ O- NH OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8759)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)c([N+](=O)[O-])cc1ccccc12
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8999)
True values: tensor(1.)
O=[N+]([O-])c1cc2cccc3c2c(c1[N+](=O)[O-])-c1ccccc1-3
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7331)
True values: tensor(1.)
C=Cc1ccc([N+](=O)[O-])cc1
N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8342)
True values: tensor(1.)
N=C(O)C(=Cc1ccc([N+](=O)[O-])o1)c1ccco1
NH OH N+ O O- O O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7577)
True values: tensor(1.)
O=[N+]([O-])c1cc(C(O)=Nc2ccccc2Br)cs1
O N+ O- OH N Br S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7715)
True values: tensor(1.)
N#Cc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9958)
True values: tensor(1.)
[N-]=[N+]=Nc1ccc(F)c([N+](=O)[O-])c1
N- N+ N F N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8269)
True values: tensor(1.)
O=[N+]([O-])c1ccc(I)c([N+](=O)[O-])c1
O N+ O- I N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8332)
True values: tensor(1.)
O=[N+]([O-])c1cc(CCl)cc([N+](=O)[O-])c1
O N+ O- Cl N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4983)
True values: tensor(1.)
O=[N+]([O-])c1cnc(CO)n1CCO
O N+ O- N OH N OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4475)
True values: tensor(1.)
CC(O)=Nc1ccc(C=CC(=O)c2ccccc2)cc1
OH N O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7098)
True values: tensor(1.)
O=[N+]([O-])c1cccc2c[nH]nc12
O N+ O- NH N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8767)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)CCc1cc3c(cc1-2)CCCC3
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6549)
True values: tensor(1.)
O=[N+]([O-])c1cccc2cccnc12
O N+ O- N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9216)
True values: tensor(1.)
O=[N+]([O-])c1cc2c(ccc3cc(N(CCCl)CCCl)ccc32)o1
O N+ O- N Cl Cl O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4048)
True values: tensor(1.)
O=[N+]([O-])c1ccc(C=Cc2ccc(Cl)cc2)cc1
O N+ O- Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9036)
True values: tensor(1.)
Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
H2N NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9551)
True values: tensor(1.)
O=[N+]([O-])c1ccc(C=NN=C(O)c2ccc(O)cc2)o1
O N+ O- N N OH OH O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9135)
True values: tensor(1.)
Nc1ccc(N)c2c1C(=O)c1cccc([N+](=O)[O-])c1C2=O
NH2 NH2 O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8843)
True values: tensor(1.)
O=[N+]([O-])c1ccc(-c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1
O N+ O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9111)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3ccc(O)c4c5ccccc5c1c2c34
O N+ O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8124)
True values: tensor(1.)
O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
O N+ O- N+ O O- HO N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9212)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3c([N+](=O)[O-])ccc4ccc1c2c43
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9137)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)C(O)C(O)C=C4
O N+ O- OH OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7899)
True values: tensor(1.)
Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 Cl N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9648)
True values: tensor(1.)
O=[N+]([O-])c1ccc(N=Nc2ccc(N(CCO)CCO)cc2)c([N+](=O)[O-])c1
O N+ O- N N N OH OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6614)
True values: tensor(1.)
O=[N+]([O-])c1ccccc1[N+](=O)[O-]
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5603)
True values: tensor(1.)
CC(=O)c1oc([N+](=O)[O-])c(-c2ccccc2)c1-c1ccccc1
O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7362)
True values: tensor(1.)
O=[N+]([O-])c1ccc(Br)c([N+](=O)[O-])c1
O N+ O- Br N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8438)
True values: tensor(1.)
Nc1cc([N+](=O)[O-])c(N)cc1Cl
NH2 N+ O O- H2N Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9027)
True values: tensor(1.)
O=[N+]([O-])c1cc2c3c(ccc4cccc(c43)CC2)c1
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9267)
True values: tensor(1.)
O=Nc1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34
O N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9013)
True values: tensor(1.)
O=C(O)C=Cc1ccc([N+](=O)[O-])o1
O OH N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4022)
True values: tensor(1.)
O=[N+]([O-])c1ccccc1SSC(F)=C(Cl)Cl
O N+ O- S S F Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.1104)
True values: tensor(1.)
COC(O)=Nc1nc2ccc(C(=NO)c3ccc(F)cc3)cc2[nH]1
O HO N N N OH F NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7975)
True values: tensor(1.)
Nc1cc([N+](=O)[O-])ccc1C(=O)O
NH2 N+ O O- O OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8803)
True values: tensor(1.)
CN(C)CCCN=c1c2ccccc2[nH]c2c(F)ccc([N+](=O)[O-])c12
N N NH F N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8151)
True values: tensor(1.)
O=CN(O)c1ccc([N+](=O)[O-])cc1
O N OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6176)
True values: tensor(1.)
CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1
NH OH N+ O O- NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9099)
True values: tensor(1.)
O=C(Nc1ccc(Cl)cc1)c1csc([N+](=O)[O-])c1
O NH Cl S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9281)
True values: tensor(1.)
O=[N+]([O-])c1cc([N+](=O)[O-])c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2c1
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9128)
True values: tensor(1.)
CC(=O)Oc1cc([N+](=O)[O-])c2ccc3cccc4ccc1c2c43
O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8993)
True values: tensor(1.)
O=Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
O N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7123)
True values: tensor(1.)
Cc1ccc2c([N+](=O)[O-])cccc2c1
N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5004)
True values: tensor(1.)
O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]
O N+ O- OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6568)
True values: tensor(1.)
CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
N O N F N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5508)
True values: tensor(1.)
O=C1OC(=O)c2cc([N+](=O)[O-])ccc21
O O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9881)
True values: tensor(1.)
O=[N+]([O-])c1ccc(C=CC(O)=NN=Cc2ccc([N+](=O)[O-])o2)o1
O N+ O- OH N N N+ O O- O O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7726)
True values: tensor(1.)
O=[N+]([O-])c1ccc2snc(Cl)c2c1
O N+ O- S N Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6948)
True values: tensor(1.)
O=[N+]([O-])c1cccc(CCl)c1
O N+ O- Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7754)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(CCO)c[nH]c2c1
O N+ O- HO NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8797)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3cccc([N+](=O)[O-])c3c2c1
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7520)
True values: tensor(1.)
O=[N+]([O-])c1ccc(CCl)cc1
O N+ O- Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.0936)
True values: tensor(1.)
Cc1c(C(O)=NCCO)[n+]([O-])c2ccccc2[n+]1[O-]
OH N HO N+ O- N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8669)
True values: tensor(1.)
CN(C)CCCN=c1c2ccccc2[nH]c2ccc([N+](=O)[O-])cc12
N N NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9583)
True values: tensor(1.)
O=C(Nc1ccc([N+](=O)[O-])cc1)c1csc([N+](=O)[O-])c1
O NH N+ O O- S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9316)
True values: tensor(1.)
O=[N+]([O-])c1cc2ccc3cc4ccccc4c4ccc(c1)c2c34
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8178)
True values: tensor(1.)
Cc1cc([N+](=O)[O-])ccc1N
N+ O O- NH2 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9227)
True values: tensor(1.)
O=[N+]([O-])c1cc2cc(N(CCCl)CCCl)ccc2o1
O N+ O- N Cl Cl O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9420)
True values: tensor(1.)
CN(C)N=Nc1ccc([N+](=O)[O-])cc1
N N N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8814)
True values: tensor(1.)
CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
N+ O O- O O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9151)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)C=CC(O)C4O
O N+ O- OH OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9148)
True values: tensor(1.)
O=[N+]([O-])c1ccc(C=C=[N+]([O-])O)o1
O N+ O- N+ O- HO O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8864)
True values: tensor(1.)
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-]
N+ O O- N+ O O- NH2 N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9282)
True values: tensor(1.)
O=[N+]([O-])c1cc2cccc3c4ccccc4c4cccc1c4c23
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8237)
True values: tensor(1.)
O=[N+]([O-])c1cc2c3c(c1)CCc1c4c(cc(c1-3)CC2)CCCC4
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7252)
True values: tensor(1.)
O=[N+]([O-])c1ccc2[nH]ncc2c1
O N+ O- NH N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7148)
True values: tensor(1.)
O=NN(c1ccc([N+](=O)[O-])cc1)C1OC(CO)C(O)C1O
O N N N+ O O- O OH OH OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9212)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9265)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c3cccc4ccc([N+](=O)[O-])c(c5cccc1c25)c43
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5613)
True values: tensor(1.)
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
O P S O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8941)
True values: tensor(1.)
CN(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-]
N N+ O O- N+ O O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9118)
True values: tensor(1.)
O=[N+]([O-])c1cc2ccc3cc([N+](=O)[O-])cc4ccc(c1)c2c34
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9193)
True values: tensor(1.)
Cc1c([N+](=O)[O-])c2ccccc2c2ccc3ccccc3c12
N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7535)
True values: tensor(1.)
O=[N+]([O-])c1c(-c2ccc(Cl)cc2)nc2sccn12
O N+ O- Cl N S N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.2174)
True values: tensor(1.)
O=[N+]([O-])c1ccccc1SSC(Cl)=C(Cl)C(F)(F)F
O N+ O- S S Cl Cl F F F 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4707)
True values: tensor(1.)
COc1ccc(C(O)=Nc2ccccc2)cc1[N+](=O)[O-]
O OH N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8927)
True values: tensor(1.)
CN(C)CCCN=c1c2ccccc2[nH]c2c(N(C)C)ccc([N+](=O)[O-])c12
N N NH N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8398)
True values: tensor(1.)
O=[N+]([O-])c1cc2ccccc2c2ccccc12
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8863)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3c([N+](=O)[O-])cccc3c2c1
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4149)
True values: tensor(1.)
CCC(Cl)=[N+]([O-])O
Cl N+ O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7692)
True values: tensor(1.)
O=[N+]([O-])c1cc(C(O)=Nc2cccc(Cl)c2)cs1
O N+ O- OH N Cl S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5876)
True values: tensor(1.)
O=[N+]([O-])c1c(O)ccc2ccccc12
O N+ O- HO 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6961)
True values: tensor(1.)
O=[N+]([O-])c1ccc2cc3c(cc2c1)C=CC(O)C3O
O N+ O- OH OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8919)
True values: tensor(1.)
Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5612)
True values: tensor(1.)
CC(=O)OCc1ccc([N+](=O)[O-])cc1
O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8957)
True values: tensor(1.)
O=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8919)
True values: tensor(1.)
O=[N+]([O-])c1ccc(OCC2CO2)cc1
O N+ O- O O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7739)
True values: tensor(1.)
N#Cc1cccc([N+](=O)[O-])c1
N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4517)
True values: tensor(1.)
COP(=O)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
O P O O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8760)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c([N+](=O)[O-])cc3ccccc3c2c1
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.1914)
True values: tensor(1.)
[O-][N+](O)=C=Cc1ccccc1
O- N+ HO 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7179)
True values: tensor(1.)
COc1nsc2cc([N+](=O)[O-])ccc12
O N S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7767)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(Cl)nsc2c1
O N+ O- Cl N S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9397)
True values: tensor(1.)
O=[N+]([O-])c1cccc(N=C(O)c2csc([N+](=O)[O-])c2)c1
O N+ O- N OH S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9602)
True values: tensor(1.)
O=c1c2[nH]c3ccccc3c2nnn1N=Cc1ccc([N+](=O)[O-])cc1
O NH N N N N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7328)
True values: tensor(1.)
O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1c(O)cccc13)OCO2
O HO N+ O O- OH O O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6091)
True values: tensor(1.)
C=COc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7937)
True values: tensor(1.)
N#Cc1cccc(C=Cc2ccc([N+](=O)[O-])cc2)c1
N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8359)
True values: tensor(1.)
O=[N+]([O-])c1cc2c3c(c1)CCc1cccc(c1-3)CC2
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9161)
True values: tensor(1.)
O=[N+]([O-])c1cc2ccc(N(CCCl)CCCl)cc2o1
O N+ O- N Cl Cl O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9198)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c3c(cccc13)-c1cc3ccccc3cc1-2
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8882)
True values: tensor(1.)
Cn1c2ccccc2c2cc([N+](=O)[O-])ccc21
N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9027)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3ccc([N+](=O)[O-])cc3c2c1
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9218)
True values: tensor(1.)
CC(=O)Oc1c(OC(C)=O)c2c([N+](=O)[O-])ccc3c4ccccc4c4cccc1c4c23
O O O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4611)
True values: tensor(1.)
[O-][N+](O)=CCl
O- N+ OH Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8832)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)CCc1c-2ccc2c1CCCC2
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.3680)
True values: tensor(1.)
CCC(=O)OCc1ccc([N+](=O)[O-])cc1
O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7567)
True values: tensor(1.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8420)
True values: tensor(1.)
O=[N+]([O-])c1ccc(CO)c([N+](=O)[O-])c1
O N+ O- OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7565)
True values: tensor(1.)
O=NN(c1ccc([N+](=O)[O-])cc1)C1OCC(O)C(O)C1O
O N N N+ O O- O HO HO OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8751)
True values: tensor(1.)
N=C(O)c1csc([N+](=O)[O-])c1
NH OH S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9238)
True values: tensor(1.)
O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
O OH N+ O O- O N+ O O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4331)
True values: tensor(1.)
O=[N+]([O-])c1ccc(N=C(O)c2cc(Cl)ccc2O)c(Cl)c1
O N+ O- N OH Cl HO Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6815)
True values: tensor(1.)
CC(C)(C)OC(O)=NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-]
O HO N N N+ O- N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.2790)
True values: tensor(1.)
O=C(O)Cc1ccccc1[N+](=O)[O-]
O HO N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.0723)
True values: tensor(1.)
O=C(O)CC=[N+]([O-])O
O OH N+ O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9394)
True values: tensor(1.)
Cc1cn2c([N+](=O)[O-])c(-c3ccc([N+](=O)[O-])cc3)nc2s1
N N+ O O- N+ O O- N S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8409)
True values: tensor(1.)
O=CC=Cc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9331)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3c4ccccc4cc4ccc1c2c43
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6407)
True values: tensor(1.)
O=[N+]([O-])c1cccc(-c2ccc(O)c([N+](=O)[O-])c2)c1
O N+ O- OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8300)
True values: tensor(1.)
CC(C)CN=C(O)C=Cc1ccc([N+](=O)[O-])o1
N OH N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4368)
True values: tensor(1.)
O=[N+]([O-])c1ccc(C=Cc2ccccc2)cc1
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7264)
True values: tensor(1.)
O=[N+]([O-])c1cccc2cnsc12
O N+ O- N S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9500)
True values: tensor(1.)
N#[N+]c1ccc([N+](=O)[O-])cc1
N N+ N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6454)
True values: tensor(1.)
Cc1ccc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8495)
True values: tensor(1.)
O=Cc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8046)
True values: tensor(1.)
O=[N+]([O-])c1ccc2oc3ccccc3c2c1
O N+ O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9171)
True values: tensor(1.)
O=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc12
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8924)
True values: tensor(1.)
N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N S N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9001)
True values: tensor(1.)
NNc1ccc([N+](=O)[O-])cc1
NH2 NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8694)
True values: tensor(1.)
CN(C)CCCN=c1c2ccccc2[nH]c2cc([N+](=O)[O-])ccc12
N N NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4804)
True values: tensor(1.)
O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-]
O N+ O- HO N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9286)
True values: tensor(1.)
O=[N+]([O-])c1cc(C(O)=Nc2ccccc2[N+](=O)[O-])cs1
O N+ O- OH N N+ O O- S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4855)
True values: tensor(1.)
O=[N+]([O-])c1ccc(Cl)c(Cl)c1
O N+ O- Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7974)
True values: tensor(1.)
Cn1c([N+](=O)[O-])nc2ncc(-c3ccccc3)cc21
N N+ O O- N N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9329)
True values: tensor(1.)
COc1ccc(N(CCCl)CCCl)c2oc([N+](=O)[O-])cc12
O N Cl Cl O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7059)
True values: tensor(1.)
CCCCN(CCO[N+](=O)[O-])[N+](=O)[O-]
N O N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4667)
True values: tensor(1.)
O=C(O)c1ccccc1[N+](=O)[O-]
O OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9002)
True values: tensor(1.)
O=[N+]([O-])c1cc2cccc3c4c(c5cccc1c5c23)CCCC4
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8935)
True values: tensor(1.)
CC(C)OC(=O)C=Cc1ccc([N+](=O)[O-])o1
O O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8927)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3ccc(O)c4ccc1c2c34
O N+ O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6230)
True values: tensor(1.)
O=[N+]([O-])c1ccc(Nc2ccc(O)cc2)c([N+](=O)[O-])c1
O N+ O- NH HO N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6140)
True values: tensor(1.)
Cc1ccc2ccccc2c1[N+](=O)[O-]
N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7841)
True values: tensor(1.)
O=CC=Cc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6517)
True values: tensor(1.)
O=C(O)c1ccc([N+](=O)[O-])cc1
O OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8346)
True values: tensor(1.)
Cc1cc(N)cc([N+](=O)[O-])c1N
NH2 N+ O O- NH2 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5045)
True values: tensor(1.)
COc1cccc(C=Cc2ccc([N+](=O)[O-])cc2)c1
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9053)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)c([N+](=O)[O-])cc1cccc([N+](=O)[O-])c12
O N+ O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8772)
True values: tensor(1.)
O=[N+]([O-])c1cccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
O N+ O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8883)
True values: tensor(1.)
Nc1ccc(Cc2ccc(N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
H2N NH2 N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8946)
True values: tensor(1.)
Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
H2N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9138)
True values: tensor(1.)
O=[N+]([O-])C1=Cc2c3ccc4ccccc4c3cc3cccc1c23
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8618)
True values: tensor(1.)
Nc1ccc2[nH]c3ccccc3c2c1[N+](=O)[O-]
H2N NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9440)
True values: tensor(1.)
Cc1cn2c(N=O)c(-c3ccc([N+](=O)[O-])cc3)nc2s1
N N O N+ O O- N S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6620)
True values: tensor(1.)
O=[N+]([O-])C(Br)(Br)Br
O N+ O- Br Br Br 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9554)
True values: tensor(1.)
O=[N+]([O-])c1ccc(-c2nc(N(CCO)CCO)c3ccccc3n2)s1
O N+ O- N N OH OH N S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7668)
True values: tensor(1.)
O=[N+]([O-])c1ccc2sncc2c1
O N+ O- S N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9042)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(ccc3ccc([N+](=O)[O-])cc32)c1
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9331)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3cc4ccccc4c4ccc1c2c34
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8303)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)[nH]c1ccccc12
O N+ O- NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6132)
True values: tensor(1.)
Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
NH2 Cl N+ O O- Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9298)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)C=CCC4
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9113)
True values: tensor(1.)
O=[N+]([O-])c1cc([N+](=O)[O-])c2c3c(c4cccc5ccc1c2c54)CCCC3
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4226)
True values: tensor(1.)
O=C(O)Cc1ccc([N+](=O)[O-])cc1
O HO N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7417)
True values: tensor(1.)
Cc1c([N+](=O)[O-])ccc2ccccc12
N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8547)
True values: tensor(1.)
N=C(O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
NH OH N N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8309)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)Oc1ccc([N+](=O)[O-])cc1O2
O N+ O- O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8869)
True values: tensor(1.)
O=[N+]([O-])c1cccc(S(=O)(=O)OCC2CO2)c1
O N+ O- S O O O O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9531)
True values: tensor(1.)
O=C1N=C(O)CN1N=Cc1ccc([N+](=O)[O-])o1
O N OH N N N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8645)
True values: tensor(1.)
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.1686)
True values: tensor(1.)
O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
O N+ O- O O N+ O O- O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5100)
True values: tensor(1.)
Cc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9246)
True values: tensor(1.)
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
O N+ O- N+ O O- NH N+ O O- N+ O O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8937)
True values: tensor(1.)
O=[N+]([O-])c1ccc2[nH]c3ccc([N+](=O)[O-])cc3c2c1
O N+ O- NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9104)
True values: tensor(1.)
O=[N+]([O-])c1cc2cccc3ccc4cccc1c4c32
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6443)
True values: tensor(1.)
COc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9506)
True values: tensor(1.)
O=[N+]([O-])c1ccc2nc3c([N+](=O)[O-])cccc3nc2c1
O N+ O- N N+ O O- N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8818)
True values: tensor(1.)
O=C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
O OH N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9264)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c3c4c(cccc4c4ccccc4c13)C1OC21
O N+ O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8202)
True values: tensor(1.)
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 Br N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7630)
True values: tensor(1.)
[O-][N+](O)=C(Cl)Cl
O- N+ OH Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8148)
True values: tensor(1.)
Cc1ccc([N+](=O)[O-])cc1N
N+ O O- NH2 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9361)
True values: tensor(1.)
COc1ccc2oc([N+](=O)[O-])cc2c1N(CCCl)CCCl
O O N+ O O- N Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6739)
True values: tensor(1.)
O=[N+]([O-])c1c2c(cc3ccccc13)C(O)C(O)C=C2
O N+ O- OH HO 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9806)
True values: tensor(1.)
O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1
O O N N N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9073)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c3c1ccc1cccc(c13)C1OC21
O N+ O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9560)
True values: tensor(1.)
O=[N+]([O-])c1ccc2nc3cc([N+](=O)[O-])ccc3nc2c1
O N+ O- N N+ O O- N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9119)
True values: tensor(1.)
Nc1ncnc2c1ncn2-c1ccc([N+](=O)[O-])cc1
H2N N N N N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8871)
True values: tensor(1.)
Cn1c([N+](=O)[O-])nc2c3cccnc3ccc21
N N+ O O- N N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6603)
True values: tensor(1.)
O=[N+]([O-])c1ccc(C=Cc2cccc([N+](=O)[O-])c2)cc1
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6110)
True values: tensor(1.)
O=[N+]([O-])c1ccc(Br)cc1
O N+ O- Br 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9324)
True values: tensor(1.)
Cn1ccsc1=[N+]=Nc1c(-c2ccccc2)n(C)c2ccccc12
N S N+ N N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7886)
True values: tensor(1.)
Cc1cc(N)c(C)c([N+](=O)[O-])c1N
NH2 N+ O O- NH2 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9199)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)cc([N+](=O)[O-])c1ccc([N+](=O)[O-])cc12
O N+ O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8584)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8355)
True values: tensor(1.)
Cc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
N+ O O- H2N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9560)
True values: tensor(1.)
O=[N+]([O-])c1ccc2nc3ccc([N+](=O)[O-])cc3nc2c1
O N+ O- N N+ O O- N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7713)
True values: tensor(1.)
O=Cc1cccc([N+](=O)[O-])c1
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9223)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)-c1cc3ccccc3c3cccc-2c13
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8682)
True values: tensor(1.)
O=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c1cccc2[N+](=O)[O-]
O S O O OH O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9014)
True values: tensor(1.)
O=[N+]([O-])c1cccc2c1-c1cccc3c([N+](=O)[O-])ccc-2c13
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9332)
True values: tensor(1.)
CCOC(=O)C=Cc1ccc([N+](=O)[O-])o1
O O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8037)
True values: tensor(1.)
COCC(O)Cn1cc([N+](=O)[O-])nc1Cl
O OH N N+ O O- N Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.3357)
True values: tensor(1.)
O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1
O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8777)
True values: tensor(1.)
O=c1c(=O)c2c([N+](=O)[O-])ccc3ccc4cccc1c4c32
O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7461)
True values: tensor(1.)
Cn1cc2ccc([N+](=O)[O-])cc2n1
N N+ O O- N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9658)
True values: tensor(1.)
O=[N+]([O-])c1ccc(C=NN2CCN=C2O)o1
O N+ O- N N N OH O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9196)
True values: tensor(1.)
O=[N+]([O-])c1ccc(NO)cc1
O N+ O- NH OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8806)
True values: tensor(1.)
COc1cc(N)c([N+](=O)[O-])cc1N
O NH2 N+ O O- NH2 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7974)
True values: tensor(1.)
CC(O)=Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
OH N NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8493)
True values: tensor(1.)
O=[N+]([O-])c1ccc(Oc2ccc(N=C=S)cc2)cc1
O N+ O- O N S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9162)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c3c(c4c([N+](=O)[O-])ccc5ccc1c2c54)CCCC3
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8126)
True values: tensor(1.)
Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
NH2 N+ O O- N+ O O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8309)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)Oc1cc([N+](=O)[O-])ccc1O2
O N+ O- O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5069)
True values: tensor(1.)
O=C(O)c1oc([N+](=O)[O-])c(-c2ccccc2)c1-c1ccccc1
O HO O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9171)
True values: tensor(1.)
Nc1[nH]c(-c2ccc([N+](=O)[O-])cc2)nc2ncnc1-2
NH2 NH N+ O O- N N N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8053)
True values: tensor(1.)
O=[N+]([O-])c1c2ccccc2cc2ccccc12
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8662)
True values: tensor(1.)
COc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
O N+ O O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8791)
True values: tensor(1.)
O=[N+]([O-])c1cccc2c1-c1cccc3cccc-2c13
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9242)
True values: tensor(1.)
O=Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
O N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8823)
True values: tensor(1.)
O=[N+]([O-])c1cccc2c1cc([N+](=O)[O-])c1cccc([N+](=O)[O-])c12
O N+ O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8302)
True values: tensor(1.)
CN(C(=O)c1csc([N+](=O)[O-])c1)c1ccccc1
N O S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8918)
True values: tensor(1.)
Nc1ccc([N+](=O)[O-])cc1N
NH2 N+ O O- NH2 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8692)
True values: tensor(1.)
Cc1ccc([N+](=O)[O-])cc1N=O
N+ O O- N O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5265)
True values: tensor(1.)
COc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8410)
True values: tensor(1.)
Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccccc12
N+ O O- NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8407)
True values: tensor(1.)
O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
O HO N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9019)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3cccc4c3c2c1C1OC41
O N+ O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7761)
True values: tensor(1.)
O=[N+]([O-])c1ccc(-c2ccccc2)c([N+](=O)[O-])c1
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9667)
True values: tensor(1.)
CCCCCCN(N=O)C(=N)N[N+](=O)[O-]
N N O NH NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8259)
True values: tensor(1.)
O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7812)
True values: tensor(1.)
O=[N+]([O-])C1=Cc2cccc3cccc1c23
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9081)
True values: tensor(1.)
O=[N+]([O-])C1=Cc2c3c1cccc3cc1ccc3ccccc3c21
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8641)
True values: tensor(1.)
N=C(O)C=Cc1ccc([N+](=O)[O-])o1
NH OH N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8988)
True values: tensor(1.)
O=[N+]([O-])c1ccc2oc3ccc([N+](=O)[O-])cc3c2c1
O N+ O- O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8749)
True values: tensor(1.)
Nc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1ncn2C1CC(O)C(CO)O1
NH2 N N+ O O- N N N HO OH O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8797)
True values: tensor(1.)
Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
H2N S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9215)
True values: tensor(1.)
O=[N+]([O-])c1ccc(-c2nc3n(c2[N+](=O)[O-])CCS3)cc1
O N+ O- N N N+ O O- S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8559)
True values: tensor(1.)
O=C(O)c1ccc([N+](=O)[O-])o1
O OH N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8841)
True values: tensor(1.)
O=[N+]([O-])c1ccc2cccc3c2c1C=C3
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8550)
True values: tensor(1.)
O=c1oc2ccc([N+](=O)[O-])c3ccc4cccc1c4c23
O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7970)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)NCC2
O N+ O- NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7882)
True values: tensor(1.)
O=[N+]([O-])c1nc2ccccc2[nH]1
O N+ O- N NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7499)
True values: tensor(1.)
COC(=O)c1cc2c(c3c1c([N+](=O)[O-])cc1c(OC)cccc13)OCO2
O O N+ O O- O O O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8892)
True values: tensor(1.)
Cc1ccc([N+](=O)[O-])c2c(=NCCCN(C)C)c3ccccc3[nH]c12
N+ O O- N N NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8375)
True values: tensor(1.)
O=[N+]([O-])c1cc2c(ccc3ccccc32)c2c1C=CC(O)C2O
O N+ O- OH OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.3921)
True values: tensor(1.)
O=[N+]([O-])c1ccc(Cl)cc1Cl
O N+ O- Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.3915)
True values: tensor(1.)
O=[N+]([O-])c1cc(Cl)ccc1Cl
O N+ O- Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8824)
True values: tensor(1.)
Cc1c(N)cc([N+](=O)[O-])cc1N
NH2 N+ O O- NH2 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9273)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)C=CCC4
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9086)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3ccc([N+](=O)[O-])c4c5c(c1c2c34)CCCC5
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9040)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)oc1ccc([N+](=O)[O-])cc12
O N+ O- O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7156)
True values: tensor(1.)
CCN(CCO[N+](=O)[O-])[N+](=O)[O-]
N O N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7437)
True values: tensor(1.)
O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2
O HO N+ O O- O O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9654)
True values: tensor(1.)
O=[N+]([O-])c1ccc(C=Nn2cccn2)o1
O N+ O- N N N O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8931)
True values: tensor(1.)
O=C1c2ccccc2-c2cc([N+](=O)[O-])ccc21
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9286)
True values: tensor(1.)
CCCOC(=O)C=Cc1ccc([N+](=O)[O-])o1
O O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8984)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)-c1cccc3cccc-2c13
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6132)
True values: tensor(1.)
Nc1cc([N+](=O)[O-])cc(Cl)c1O
NH2 N+ O O- Cl OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9470)
True values: tensor(1.)
N#CC(C#N)=Cc1ccc([N+](=O)[O-])o1
N N N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8866)
True values: tensor(1.)
CCCCN=C(O)C=Cc1ccc([N+](=O)[O-])o1
N OH N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7701)
True values: tensor(1.)
CC(=O)c1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8503)
True values: tensor(1.)
Cc1cccc(N=C(O)c2csc([N+](=O)[O-])c2)c1
N OH S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7411)
True values: tensor(1.)
Nc1cc([N+](=O)[O-])ccc1O
NH2 N+ O O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8814)
True values: tensor(1.)
O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc([N+](=O)[O-])c21
O S O O OH O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.1060)
True values: tensor(1.)
O=C(O)c1c[n+]([O-])c2ccccc2[n+]1[O-]
O OH N+ O- N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7263)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccccc2c1
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8579)
True values: tensor(1.)
O=[N+]([O-])c1cccc2c1ccc1ccccc12
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8895)
True values: tensor(1.)
Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
N+ O O- O O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5860)
True values: tensor(1.)
Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8994)
True values: tensor(1.)
Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
NH2 N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8636)
True values: tensor(1.)
O=[N+]([O-])c1ccc([N+](=O)[O-])cc1
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7018)
True values: tensor(1.)
O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6593)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(O)nsc2c1
O N+ O- OH N S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9131)
True values: tensor(1.)
O=[N+]([O-])C1=Cc2cc3cc4ccccc4cc3c3cccc1c23
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5531)
True values: tensor(1.)
CC(=O)c1cccn1[N+](=O)[O-]
O N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9280)
True values: tensor(1.)
Nc1ccc(-c2ccc([N+](=O)[O-])cc2N)c([N+](=O)[O-])c1
NH2 N+ O O- NH2 N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5287)
True values: tensor(1.)
O=C(O)C=Cc1ccc([N+](=O)[O-])cc1
O OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5975)
True values: tensor(1.)
O=[N+]([O-])c1[nH]cnc1-c1ccccc1
O N+ O- NH N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7590)
True values: tensor(1.)
O=[N+]([O-])c1c(-c2ccc(Cl)cc2)nc2n1CCS2
O N+ O- Cl N N S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8904)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c3c(cccc13)C=C2
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8558)
True values: tensor(1.)
O=c1oc2c([N+](=O)[O-])ccc3ccc4cccc1c4c32
O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7831)
True values: tensor(1.)
CCN(CC)c1ccc2nc3c4ccccc4c(=[NH2+])cc-3oc2c1
N N NH2+ O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8266)
True values: tensor(1.)
Cn1c([N+](=O)[O-])nc2ccccc21
N N+ O O- N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7682)
True values: tensor(1.)
Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc(O)cc12
N+ O O- NH OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9132)
True values: tensor(1.)
Nc1ccc(-c2ccc(N)c([N+](=O)[O-])c2)cc1
NH2 H2N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8261)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c3c1ccc1cccc(c13)C(O)C2O
O N+ O- OH OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8506)
True values: tensor(1.)
O=C(Cl)c1cccc([N+](=O)[O-])c1
O Cl N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9244)
True values: tensor(1.)
O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
O Cl N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9272)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3cccc4c5ccccc5c1c2c34
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8818)
True values: tensor(1.)
O=C(Cl)c1ccc([N+](=O)[O-])cc1
O Cl N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9273)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)CCC=C4
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6216)
True values: tensor(1.)
O=C(CBr)c1oc([N+](=O)[O-])c(Cl)c1Cl
O Br O N+ O O- Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7014)
True values: tensor(1.)
O=[N+]([O-])c1ccccc1CCl
O N+ O- Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5822)
True values: tensor(1.)
O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
O HO NH O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8765)
True values: tensor(1.)
Nc1cc2c(cc1[N+](=O)[O-])[nH]c1ccccc12
H2N N+ O O- NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9558)
True values: tensor(1.)
O=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
O N+ O O- N+ O O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6968)
True values: tensor(1.)
O=C(CBr)c1oc([N+](=O)[O-])c(-c2ccccc2)c1-c1ccccc1
O Br O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9215)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)CCCC4
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9122)
True values: tensor(1.)
CC(C)COC(=O)C=Cc1ccc([N+](=O)[O-])o1
O O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8353)
True values: tensor(1.)
CCC(C)N=C(O)C=Cc1ccc([N+](=O)[O-])o1
N OH N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7763)
True values: tensor(1.)
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9248)
True values: tensor(1.)
CCCCOC(=O)C=Cc1ccc([N+](=O)[O-])o1
O O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5950)
True values: tensor(1.)
CC1CN=C(O)N1c1ncc([N+](=O)[O-])s1
N OH N N N+ O O- S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8414)
True values: tensor(1.)
Nc1ccc([N+](=O)[O-])cc1
NH2 N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5435)
True values: tensor(1.)
CC(=O)c1oc([N+](=O)[O-])c(Cl)c1Cl
O O N+ O O- Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9053)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c([N+](=O)[O-])cc3c([N+](=O)[O-])cccc3c2c1
O N+ O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8353)
True values: tensor(1.)
Cc1ccccc1N=C(O)c1csc([N+](=O)[O-])c1
N OH S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9034)
True values: tensor(1.)
O=[N+]([O-])c1cc2cc3ccc4cccc5ccc(c2o1)c3c45
O N+ O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8997)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)sc1ccccc12
O N+ O- S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9249)
True values: tensor(1.)
CC(O)=Nc1ccc(C=Nn2nnc3ccnc-3c2O)cc1
OH N N N N N N OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5739)
True values: tensor(1.)
O=[N+]([O-])c1ccc(Sc2ccccc2)cc1
O N+ O- S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8731)
True values: tensor(1.)
Cc1cc([N+](=O)[O-])c(C)c2c1[nH]c1ccc([N+](=O)[O-])cc12
N+ O O- NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9320)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c3ccccc3c3cccc4ccc1c2c43
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8761)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(ccc3ccccc32)c1
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8318)
True values: tensor(1.)
Nc1cccc([N+](=O)[O-])c1N
H2N N+ O O- NH2 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7126)
True values: tensor(1.)
Cc1ccc([N+](=O)[O-])c2ccccc12
N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8979)
True values: tensor(1.)
CN(C)CCCNc1c2ccccc2nc2c([N+](=O)[O-])cccc12
N NH N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8747)
True values: tensor(1.)
O=[N+]([O-])c1cc2c3c(ccc2c2ccccc12)C(O)C(O)C=C3
O N+ O- OH HO 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8317)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c3c(cccc13)CC2
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.2923)
True values: tensor(1.)
CCCC(=O)OCc1ccc([N+](=O)[O-])cc1
O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.2098)
True values: tensor(1.)
CC(C)N=C(NC(C)C)OCc1ccc([N+](=O)[O-])cc1
N NH O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7578)
True values: tensor(1.)
C[N+](C)(C)CCNCCc1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1
N+ NH N N N+ O O- Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9163)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9188)
True values: tensor(1.)
O=[N+]([O-])c1ccc2cc([N+](=O)[O-])c3ccc([N+](=O)[O-])cc3c2c1
O N+ O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9395)
True values: tensor(1.)
CCN(CC)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
N N N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9289)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c3ccccc3c3c([N+](=O)[O-])ccc4ccc1c2c43
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9371)
True values: tensor(1.)
Nc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1ncn2-c1ccc([N+](=O)[O-])cc1
NH2 N N+ O O- N N N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6613)
True values: tensor(1.)
COc1cc([N+](=O)[O-])ccc1N=C(C)O
O N+ O O- N OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8708)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3cccc4cc(O)c1c2c34
O N+ O- HO 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9053)
True values: tensor(1.)
CC(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])n1[N+](=O)[O-]
O N+ O O- N+ O O- N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9217)
True values: tensor(1.)
Nc1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1
NH2 N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9242)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3c4c(ccc1c24)c1ccccc1[n+]3[O-]
O N+ O- N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6964)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2
O N+ O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7079)
True values: tensor(1.)
Cn1cnc(-c2ccccc2)c1[N+](=O)[O-]
N N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8665)
True values: tensor(1.)
Cn1c2cccc(=[NH2+])c-2cc2ccccc21
N NH2+ 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8914)
True values: tensor(1.)
O=[N+]([O-])c1ccc2cccc3c2c1-c1ccccc1-3
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6018)
True values: tensor(1.)
O=C(C=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7954)
True values: tensor(1.)
O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
O N+ O- F N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6498)
True values: tensor(1.)
COc1nsc2c([N+](=O)[O-])cccc12
O N S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8946)
True values: tensor(1.)
CCCN=C(O)C=Cc1ccc([N+](=O)[O-])o1
N OH N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8702)
True values: tensor(1.)
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
O OH N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4337)
True values: tensor(1.)
CN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7458)
True values: tensor(1.)
O=[N+]([O-])c1ccc2[nH]ccc2c1
O N+ O- NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9147)
True values: tensor(1.)
COc1ccc(NC(=O)c2csc([N+](=O)[O-])c2)cc1
O NH O S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8823)
True values: tensor(1.)
O=C(O)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
O OH N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7501)
True values: tensor(1.)
O=[N+]([O-])c1cccc2c1oc1ccccc12
O N+ O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8812)
True values: tensor(1.)
O=[N+]([O-])c1ccc(OC2CO2)cc1
O N+ O- O O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7227)
True values: tensor(1.)
Nc1ccc(Cl)cc1[N+](=O)[O-]
NH2 Cl N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9521)
True values: tensor(1.)
Cc1ccc(NN=NCc2ccc([N+](=O)[O-])cc2)cc1
NH N N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9126)
True values: tensor(1.)
Cc1ccc(N=[N+]([O-])c2ccc(C)c(N)c2)cc1N
N N+ O- NH2 NH2 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9342)
True values: tensor(1.)
Nc1ccc2ccccc2c1N=Nc1ccc([N+](=O)[O-])cc1
NH2 N N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9215)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)CCCC4
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8406)
True values: tensor(1.)
CC(C)(C)CN=C(O)C=Cc1ccc([N+](=O)[O-])o1
N OH N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9233)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(ccc3c4ccccc4ccc23)c1
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9509)
True values: tensor(1.)
O=c1cc(-c2ccccc2)cc(-c2ccccc2)n1N=Cc1ccc([N+](=O)[O-])o1
O N N N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5859)
True values: tensor(1.)
O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8777)
True values: tensor(1.)
Cc1c(N)cc(N)cc1[N+](=O)[O-]
NH2 NH2 N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6249)
True values: tensor(1.)
O=[N+]([O-])c1cccc2ccccc12
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8545)
True values: tensor(1.)
CC(C)N=C(O)C=Cc1ccc([N+](=O)[O-])o1
N OH N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8543)
True values: tensor(1.)
Nc1ccc(NCCO)c([N+](=O)[O-])c1
H2N NH OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7981)
True values: tensor(1.)
O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO
O N+ O- N HO OH NH OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8987)
True values: tensor(1.)
O=[N+]([O-])c1ccc2sc3ccccc3c2c1
O N+ O- S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9053)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)c([N+](=O)[O-])cc1c([N+](=O)[O-])cccc12
O N+ O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8118)
True values: tensor(1.)
CCc1cccc(N=C(O)c2csc([N+](=O)[O-])c2)c1
N OH S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8430)
True values: tensor(1.)
O=[N+]([O-])c1cc2cccc3cccc(o1)c32
O N+ O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9034)
True values: tensor(1.)
CN(Cc1ccc([N+](=O)[O-])cc1)N=O
N N+ O O- N O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.1877)
True values: tensor(1.)
CCCCC(CC)COC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
O O N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9115)
True values: tensor(1.)
Nc1c(C(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O
NH2 O HO N+ O O- O O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8730)
True values: tensor(1.)
O=[N+]([O-])c1ccc(C2N=C(O)c3ccccc3N2)s1
O N+ O- N OH NH S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8621)
True values: tensor(1.)
Nc1ccc2c([nH]c3ccccc32)c1[N+](=O)[O-]
H2N NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7545)
True values: tensor(1.)
Nc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1ncn2C1OC(CO)C(O)C1O
NH2 N N+ O O- N N N O OH OH OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8686)
True values: tensor(1.)
CN(C)CCCN=c1c2ccccc2[nH]c2cccc([N+](=O)[O-])c12
N N NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8156)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)CCc1ccccc1-2
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8768)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3ccccc3c2c1
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9253)
True values: tensor(1.)
CN(C)C(=O)C=Cc1ccc([N+](=O)[O-])o1
N O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9140)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)-c1ccc([N+](=O)[O-])c3cccc-2c13
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8379)
True values: tensor(1.)
O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
O N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8561)
True values: tensor(1.)
Cn1c2cc(=[NH2+])ccc-2cc2ccccc21
N H2N+ 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5044)
True values: tensor(1.)
Cc1ccc(C)c([N+](=O)[O-])c1
N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9047)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c([N+](=O)[O-])cc3cccc([N+](=O)[O-])c3c2c1
O N+ O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7036)
True values: tensor(1.)
CN(C)[N+](=O)[O-]
N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7517)
True values: tensor(1.)
O=[N+]([O-])c1ccc(CCO)cc1
O N+ O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.1777)
True values: tensor(1.)
CC(C)=[N+]([O-])[O-]
N+ O- O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8959)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c3c(cccc13)-c1ccccc1-2
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7586)
True values: tensor(1.)
O=[N+]([O-])c1cccc([N+](=O)[O-])c1
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9401)
True values: tensor(1.)
Nc1ncnc2c1nc(-c1ccc([N+](=O)[O-])cc1)n2-c1ccc([N+](=O)[O-])cc1
NH2 N N N N+ O O- N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9690)
True values: tensor(1.)
CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1
S O O N N N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9242)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3c4ccccc4[n+]([O-])c4ccc1c2c34
O N+ O- N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6140)
True values: tensor(1.)
Nc1cc(Cl)c([N+](=O)[O-])cc1O
NH2 Cl N+ O O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8640)
True values: tensor(1.)
Cc1c([N+](=O)[O-])cnc2c1nc1c(C)cccn12
N+ O O- N N N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8927)
True values: tensor(1.)
O=[N+]([O-])c1cc2c3c(cccc3c1)-c1ccccc1-2
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8087)
True values: tensor(1.)
CC1(c2ccc([N+](=O)[O-])cc2)CO1
N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8663)
True values: tensor(1.)
O=[N+]([O-])c1ccccc1SSC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
O N+ O- S S Cl Cl Cl Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5665)
True values: tensor(1.)
O=C(O)c1cccc([N+](=O)[O-])c1
O HO N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9206)
True values: tensor(1.)
O=C1Nc2ccc([N+](=O)[O-])cc2C1=O
O NH N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6154)
True values: tensor(1.)
COc1nsc2cccc([N+](=O)[O-])c12
O N S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8961)
True values: tensor(1.)
O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
O N+ O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8492)
True values: tensor(1.)
COc1cccc(N=C(O)c2csc([N+](=O)[O-])c2)c1
O N OH S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9024)
True values: tensor(1.)
NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 NH N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7992)
True values: tensor(1.)
O=[N+]([O-])C(Cl)(Cl)Cl
O N+ O- Cl Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9102)
True values: tensor(1.)
CCc1ccc(NC(=O)c2csc([N+](=O)[O-])c2)cc1
NH O S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9159)
True values: tensor(1.)
Nc1ccc(-c2ccc(N)cc2[N+](=O)[O-])cc1
NH2 H2N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8897)
True values: tensor(1.)
Nc1ccc(N)c([N+](=O)[O-])c1
H2N NH2 N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9454)
True values: tensor(1.)
O=CC=Cc1ccc([N+](=O)[O-])o1
O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6770)
True values: tensor(1.)
Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8748)
True values: tensor(1.)
CCCCCN=C(O)C=Cc1ccc([N+](=O)[O-])o1
N OH N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8805)
True values: tensor(1.)
O=[N+]([O-])c1ccc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2c1
O N+ O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7808)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)CC=C2
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9267)
True values: tensor(1.)
O=Nc1ccc2ccc3c([N+](=O)[O-])ccc4ccc1c2c43
O N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4440)
True values: tensor(1.)
COC(=O)c1oc([N+](=O)[O-])c(Cl)c1Cl
O O O N+ O O- Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7809)
True values: tensor(1.)
CCc1ccccc1N=C(O)c1csc([N+](=O)[O-])c1
N OH S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6416)
True values: tensor(1.)
Cc1cc(C)c([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7996)
True values: tensor(1.)
Cc1ccc(N)cc1[N+](=O)[O-]
H2N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9197)
True values: tensor(1.)
CCCCCOC(=O)C=Cc1ccc([N+](=O)[O-])o1
O O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8251)
True values: tensor(1.)
COc1ccc2cc([N+](=O)[O-])oc3cccc1c23
O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.0549)
True values: tensor(1.)
CN=C(O)C=C(C)OP(=O)(OC)OC
N OH O P O O O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8783)
True values: tensor(1.)
Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
NH2 N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8610)
True values: tensor(1.)
COc1ccc([N+](=O)[O-])c2c(=NCCCN(C)C)c3ccccc3[nH]c12
O N+ O O- N N NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6517)
True values: tensor(1.)
CC(C)(N=O)[N+](=O)[O-]
N O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6943)
True values: tensor(1.)
CN(CCO[N+](=O)[O-])[N+](=O)[O-]
N O N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.3387)
True values: tensor(1.)
O=[N+]([O-])c1cccc(O)c1
O N+ O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7710)
True values: tensor(1.)
Nc1ccc([N+](=O)[O-])cc1Cl
NH2 N+ O O- Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7144)
True values: tensor(1.)
O=C1N=C(O)c2ccc([N+](=O)[O-])cc21
O N OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8767)
True values: tensor(1.)
Cc1cc(N)c([N+](=O)[O-])cc1N
H2N N+ O O- NH2 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7745)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c[nH]nc2c1
O N+ O- NH N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9133)
True values: tensor(1.)
O=[N+]([O-])c1cc2ccc3cccc4ccc(c1)c2c34
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9365)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3nc4ccccc4c4ccc1c2c34
O N+ O- N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9665)
True values: tensor(1.)
O=[N+]([O-])c1ccc(C=NN2CCCN=C2O)o1
O N+ O- N N N OH O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8600)
True values: tensor(1.)
O=[N+]([O-])c1cnc2c(c1)nc1ccccn12
O N+ O- N N N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6616)
True values: tensor(1.)
CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
S O O N N+ O O- N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8906)
True values: tensor(1.)
COc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(O)=Nc2cccc([N+](=O)[O-])c2)cc2ccccc12
O N+ O O- N N OH HO N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.0772)
True values: tensor(1.)
[O-][N+](O)=CCO
O- N+ OH HO 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5490)
True values: tensor(1.)
CC(C)(Cl)[N+](=O)[O-]
Cl N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7693)
True values: tensor(1.)
COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1
O N N+ O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7402)
True values: tensor(1.)
O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8387)
True values: tensor(1.)
COc1ccccc1N=C(O)c1csc([N+](=O)[O-])c1
O N OH S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7382)
True values: tensor(1.)
COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
O N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8539)
True values: tensor(1.)
COc1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1
O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9298)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)CCC=C4
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8609)
True values: tensor(1.)
Cc1ccc(N=Nc2c(O)ccc3ccccc23)c([N+](=O)[O-])c1
N N HO N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8781)
True values: tensor(1.)
Nc1cc2[nH]c3ccccc3c2cc1[N+](=O)[O-]
H2N NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4825)
True values: tensor(1.)
N#CCc1ccccc1[N+](=O)[O-]
N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8433)
True values: tensor(1.)
O=[N+]([O-])c1ccc2cc3ccccc3cc2c1
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9495)
True values: tensor(1.)
O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
O N+ O O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8750)
True values: tensor(1.)
CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1
O O O O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9113)
True values: tensor(1.)
COC(=O)c1ccc([N+](=O)[O-])o1
O O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8896)
True values: tensor(1.)
COC(=O)C(C)=Cc1ccc([N+](=O)[O-])o1
O O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.3798)
True values: tensor(1.)
O=[N+]([O-])c1nccn1CC(O)=NCc1ccccc1
O N+ O- N N OH N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6137)
True values: tensor(1.)
Cc1ncc([N+](=O)[O-])n1CCO
N N+ O O- N HO 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4839)
True values: tensor(1.)
O=[N+]([O-])c1cccc(Br)c1
O N+ O- Br 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9412)
True values: tensor(1.)
O=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21
O N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4604)
True values: tensor(1.)
O=[N+]([O-])c1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2
O N+ O- Cl O Cl Cl O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8692)
True values: tensor(1.)
O=[N+]([O-])c1cc(C(O)=Nc2ccccc2)cs1
O N+ O- OH N S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5546)
True values: tensor(1.)
O=[N+]([O-])c1ccccc1CCO
O N+ O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9374)
True values: tensor(1.)
O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9265)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c3c([N+](=O)[O-])ccc4cccc(c5cccc1c52)c43
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7912)
True values: tensor(1.)
O=c1oc2ccc([N+](=O)[O-])cc2c2ccccc12
O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4789)
True values: tensor(1.)
O=[N+]([O-])c1ccc(Oc2ccccc2)cc1
O N+ O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8720)
True values: tensor(1.)
Cc1ccc(C)c2c1[nH]c1ccc([N+](=O)[O-])cc12
NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7404)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)C(O)c1ccccc1-2
O N+ O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9396)
True values: tensor(1.)
O=Nc1c(-c2ccc([N+](=O)[O-])cc2)nc2sccn12
O N N+ O O- N S N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7411)
True values: tensor(1.)
Nc1ccc([N+](=O)[O-])cc1O
NH2 N+ O O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8153)
True values: tensor(1.)
COc1cc([N+](=O)[O-])ccc1N
O N+ O O- NH2 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6916)
True values: tensor(1.)
CCOc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7995)
True values: tensor(1.)
O=c1oc2cc([N+](=O)[O-])ccc2c2ccccc12
O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7645)
True values: tensor(1.)
O=[N+]([O-])c1cc(C(O)=Nc2ccccc2Cl)cs1
O N+ O- OH N Cl S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8670)
True values: tensor(1.)
Nc1cc([N+](=O)[O-])c(N)cc1F
NH2 N+ O O- H2N F 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8134)
True values: tensor(1.)
O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2ccccc2)c([N+](=O)[O-])c1
O N+ O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.3962)
True values: tensor(1.)
O=[N+]([O-])c1ccc(C=Cc2cccc(Cl)c2)cc1
O N+ O- Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9190)
True values: tensor(1.)
O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c([N+](=O)[O-])c1
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8534)
True values: tensor(1.)
CN=C(O)C=Cc1ccc([N+](=O)[O-])o1
N OH N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9365)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3c4ccccc4nc4ccc1c2c43
O N+ O- N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8502)
True values: tensor(1.)
CCC(C)OC(=O)C=Cc1ccc([N+](=O)[O-])o1
O O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8927)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3c(O)ccc4ccc1c2c43
O N+ O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7497)
True values: tensor(1.)
CN1CNc2c1n[c-][n+](O)c2N
N NH N C- N+ HO NH2 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7851)
True values: tensor(1.)
CC(=O)OCN(C)[N+](=O)[O-]
O O N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6076)
True values: tensor(1.)
CC(Cl)(Cl)[N+](=O)[O-]
Cl Cl N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9524)
True values: tensor(1.)
O=C(C(Cl)Cl)N1CCN(c2ncc([N+](=O)[O-])s2)C1=O
O Cl Cl N N N N+ O O- S O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9308)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3c([N+](=O)[O-])c4ccccc4c4ccc1c2c34
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8962)
True values: tensor(1.)
CN(C)CCCN=c1c2ccccc2[nH]c2c(N(CCO)CCO)ccc([N+](=O)[O-])c12
N N NH N HO OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9223)
True values: tensor(1.)
Cc1ccc(NC(=O)c2csc([N+](=O)[O-])c2)cc1
NH O S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6727)
True values: tensor(1.)
O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)cc1
O N+ O- NH Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.2572)
True values: tensor(1.)
NC(CCC(O)=NC(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)=NCC(=O)O)C(=O)O
NH2 OH N S N+ O O- N+ O O- OH N O OH O OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5728)
True values: tensor(1.)
O=[N+]([O-])c1cc(-c2ccccc2)cc([N+](=O)[O-])c1O
O N+ O- N+ O O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8834)
True values: tensor(1.)
Cn1c2ccccc2c(=[NH2+])c2ccccc21
N H2N+ 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4945)
True values: tensor(1.)
CCOc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9299)
True values: tensor(1.)
COC(=O)C=Cc1ccc([N+](=O)[O-])o1
O O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7957)
True values: tensor(1.)
Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
NH2 N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7554)
True values: tensor(1.)
O=[N+]([O-])c1ccc2nc[nH]c2c1
O N+ O- N NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6983)
True values: tensor(1.)
O=[N+]([O-])c1cc[n+]([O-])cc1
O N+ O- N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9285)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c3cccc4cccc(c5cccc1c52)c43
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9163)
True values: tensor(1.)
CC(O)=NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-]
OH N N N+ O- N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7714)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8959)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)CCc1cc3c(cc1-2)CCc1ccccc1-3
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9212)
True values: tensor(1.)
O=C(Nc1ccc(F)cc1)c1csc([N+](=O)[O-])c1
O NH F S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7005)
True values: tensor(1.)
Nc1ccc(O)c([N+](=O)[O-])c1
H2N OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6583)
True values: tensor(1.)
CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
S N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9105)
True values: tensor(1.)
O=[N+]([O-])c1c2c3c(ccc4cccc(c43)CC2)c2ccccc12
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9268)
True values: tensor(1.)
O=[N+]([O-])c1ccc(-c2nc(=NCCO)c3ccccc3[nH]2)s1
O N+ O- N N OH NH S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9049)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(ccc3cc([N+](=O)[O-])ccc32)c1
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7735)
True values: tensor(1.)
Cc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9085)
True values: tensor(1.)
CCN=C(O)C=Cc1ccc([N+](=O)[O-])o1
N OH N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9299)
True values: tensor(1.)
O=[N+]([O-])c1c2ccccc2c2ccc3cccc4ccc1c2c43
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6531)
True values: tensor(1.)
CC(=O)c1cccc([N+](=O)[O-])c1
O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8863)
True values: tensor(1.)
O=[N+]([O-])c1cc(O)c2ccc3cccc4ccc1c2c34
O N+ O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7063)
True values: tensor(1.)
Cn1cc2cccc([N+](=O)[O-])c2n1
N N+ O O- N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9121)
True values: tensor(1.)
O=C(Nc1ccc(Br)cc1)c1csc([N+](=O)[O-])c1
O NH Br S N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9106)
True values: tensor(1.)
O=[N+]([O-])c1cc2c(cc3ccc4cccc5ccc2c3c45)o1
O N+ O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7198)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)Oc1ccccc1O2
O N+ O- O O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9679)
True values: tensor(1.)
N=C(O)NN=Cc1ccc([N+](=O)[O-])o1
HN OH NH N N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7759)
True values: tensor(1.)
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8714)
True values: tensor(1.)
Cc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.2723)
True values: tensor(1.)
[O-][N+](=Nc1ccccc1)c1ccccc1
O- N+ N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8869)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(O)cc3cccc4ccc1c2c43
O N+ O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4654)
True values: tensor(1.)
O=[N+]([O-])c1ccccc1Br
O N+ O- Br 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9333)
True values: tensor(1.)
CC(C)(C)OC(=O)C=Cc1ccc([N+](=O)[O-])o1
O O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7719)
True values: tensor(1.)
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
N N N+ O O- S N N NH N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9238)
True values: tensor(1.)
Nc1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34
NH2 N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8503)
True values: tensor(1.)
CC(C)(C)N=C(O)C=Cc1ccc([N+](=O)[O-])o1
N OH N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8173)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)Cc1cccc([N+](=O)[O-])c1-2
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6443)
True values: tensor(1.)
COC(O)=NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-]
O HO N N N+ O- N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8803)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)CCc1cc([N+](=O)[O-])ccc1-2
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8289)
True values: tensor(1.)
O=[N+]([O-])c1ccc2[nH]c3ccccc3c2c1
O N+ O- NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9308)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccc3c4ccccc4c([N+](=O)[O-])c4ccc1c2c43
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7368)
True values: tensor(1.)
Cn1ccnc1[N+](=O)[O-]
N N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7702)
True values: tensor(1.)
O=[N+]([O-])c1ccc(S)cc1
O N+ O- HS 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8258)
True values: tensor(1.)
O=[N+]([O-])c1cnc(N2CCN=C2O)s1
O N+ O- N N N OH S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8966)
True values: tensor(1.)
O=[N+]([O-])c1cc2c3c(ccc4cc([N+](=O)[O-])cc(c43)CC2)c1
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9493)
True values: tensor(1.)
O=Cc1ccc([N+](=O)[O-])o1
O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7907)
True values: tensor(1.)
O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c([N+](=O)[O-])c1
O N+ O- NH NH S O O OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8337)
True values: tensor(1.)
CNc1ccc(N(CCO)CCO)cc1[N+](=O)[O-]
NH N OH OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8147)
True values: tensor(1.)
COC(=O)c1ccc([N+](=O)[O-])c2c(=NCCCN(C)C)c3ccccc3[nH]c12
O O N+ O O- N N NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8011)
True values: tensor(1.)
Cc1c(N)cc([N+](=O)[O-])c(N)c1C
NH2 N+ O O- NH2 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7500)
True values: tensor(1.)
Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8975)
True values: tensor(1.)
O=C(OCC1CO1)c1ccc([N+](=O)[O-])cc1
O O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6273)
True values: tensor(1.)
O=[N+]([O-])c1ccc(-c2ccccc2)cc1
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9124)
True values: tensor(1.)
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc3cccc4ccc1c2c43
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9352)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(ccc3cc4c(ccc5ccccc54)cc32)c1
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8345)
True values: tensor(1.)
O=[N+]([O-])c1cc(C(O)=Nc2cccc(F)c2)cs1
O N+ O- OH N F S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8106)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)oc1ccccc12
O N+ O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9202)
True values: tensor(1.)
Nc1ccc(-c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
NH2 H2N N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7757)
True values: tensor(1.)
Nc1ccc(CO)c([N+](=O)[O-])c1
H2N OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9079)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c3c(ccc([N+](=O)[O-])c13)-c1ccccc1-2
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8225)
True values: tensor(1.)
Nc1cc([N+](=O)[O-])ccc1CO
NH2 N+ O O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7401)
True values: tensor(1.)
Cc1ncc([N+](=O)[O-])n1C
N N+ O O- N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8026)
True values: tensor(1.)
CC(=O)N(O)c1ccc([N+](=O)[O-])cc1
O N OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7597)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ncccc2c1
O N+ O- N 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6701)
True values: tensor(1.)
O=[N+]([O-])c1cc[n+]([O-])c2ccccc12
O N+ O- N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8893)
True values: tensor(1.)
Nc1ccc([N+](=O)[O-])c(N)c1
H2N N+ O O- NH2 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6349)
True values: tensor(1.)
O=C(c1ccc([N+](=O)[O-])cc1)C1OC1c1ccccc1
O N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9535)
True values: tensor(1.)
O=[N+]([O-])c1ccc(-c2csc(N=CO)n2)o1
O N+ O- S N HO N O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6241)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)Oc1cc(Cl)c(Cl)cc1O2
O N+ O- O Cl Cl O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9242)
True values: tensor(1.)
O=[N+]([O-])c1ccc(-c2nc3sccn3c2[N+](=O)[O-])cc1
O N+ O- N S N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7761)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9265)
True values: tensor(1.)
NC(=NO)c1ccc([N+](=O)[O-])o1
NH2 N OH N+ O O- O 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7686)
True values: tensor(1.)
O=[N+]([O-])c1cccc2c1[nH]c1ccccc12
O N+ O- NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8912)
True values: tensor(1.)
CCn1c2cc(=N)ccc-2c2ccc([NH3+])cc2c1-c1ccccc1
N NH H3N+ 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7924)
True values: tensor(1.)
N=c1[nH]cc([N+](=O)[O-])s1
NH NH N+ O O- S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9695)
True values: tensor(1.)
CCCCN(N=O)C(=N)N[N+](=O)[O-]
N N O NH NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.3455)
True values: tensor(1.)
O=[N+]([O-])c1ccc2c(O)nnc(O)c2c1
O N+ O- OH N N OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9682)
True values: tensor(1.)
CCN(N=O)C(=N)N[N+](=O)[O-]
N N O NH NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7330)
True values: tensor(1.)
N=C(NO)c1ccccc1
NH NH OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7868)
True values: tensor(1.)
N=c1[nH]c2ccc([N+](=O)[O-])cc2s1
HN NH N+ O O- S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9719)
True values: tensor(1.)
CN(N=O)C(=N)N[N+](=O)[O-]
N N O NH NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7317)
True values: tensor(1.)
Nc1c2ncnc-2[nH]c[n+]1[O-]
NH2 N N NH N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7569)
True values: tensor(1.)
O=[N+]([O-])c1ccc(CBr)cc1
O N+ O- Br 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5655)
True values: tensor(1.)
CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
O P O O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9786)
True values: tensor(1.)
CCCN(C(=N)N=NO)[N+](=O)[O-]
N NH N N HO N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9680)
True values: tensor(1.)
CCCCCN(N=O)C(=N)N[N+](=O)[O-]
N N O HN NH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9254)
True values: tensor(1.)
Cn1c([N+](=O)[O-])cnc1-c1n[nH]c(=N)s1
N N+ O O- N N NH HN S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8937)
True values: tensor(1.)
Nc1ncnc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c12
NH2 N N N N+ O O- NH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8005)
True values: tensor(1.)
NC(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
NH2 S N+ O O- N+ O O- O HO 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8755)
True values: tensor(1.)
C[N+]([O-])(CCCl)CCCl
N+ O- Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9299)
True values: tensor(1.)
O=[N+]([O-])c1ccc(NC(O)=NCCCl)s1
O N+ O- NH OH N Cl S 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.9587)
True values: tensor(1.)
CC(C)CN(N=O)C(=N)N[N+](=O)[O-]
N N O NH NH N+ O O- 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9443)
True values: tensor(1.)
O=[N+]([O-])c1cc[n+]([O-])cc1
O N+ O- N+ O- 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9601)
True values: tensor(1.)
COc1cc([N+](=O)[O-])ccc1N
O N+ O O- NH2 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9690)
True values: tensor(1.)
O=CC=Cc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.8997)
True values: tensor(1.)
Nc1cc(Cl)c([N+](=O)[O-])cc1O
NH2 Cl N+ O O- OH 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9451)
True values: tensor(1.)
Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
NH2 Cl N+ O O- Cl 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9564)
True values: tensor(1.)
Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
H2N S N+ O O- 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9129)
True values: tensor(1.)
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 Br N+ O O- N+ O O- 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.7247)
True values: tensor(1.)
Nc1ccc(-c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
NH2 H2N N+ O O- N+ O O- 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.4689)
True values: tensor(0.)
O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1
O O N N N+ O O- O 
Tasks: 5 Cardiotoxicity1 **********************
Predict values: tensor(0.0865)
True values: tensor(0.)
CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1
S O O N N N+ O O- O 
Tasks: 6 Cardiotoxicity5 **********************
Predict values: tensor(0.5017)
True values: tensor(0.)
CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1
S O O N N N+ O O- O 
Tasks: 7 Cardiotoxicity10 **********************
Predict values: tensor(0.4654)
True values: tensor(1.)
CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1
S O O N N N+ O O- O 
Tasks: 8 Cardiotoxicity30 **********************
Predict values: tensor(0.5262)
True values: tensor(0.)
CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1
S O O N N N+ O O- O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0218)
True values: tensor(0.)
CC(=O)c1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0209)
True values: tensor(0.)
CC(=O)c1cccc([N+](=O)[O-])c1
O N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0153)
True values: tensor(0.)
CC(C)(Cl)[N+](=O)[O-]
Cl N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1327)
True values: tensor(0.)
Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1311)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1489)
True values: tensor(0.)
Cc1ccc(C)c([N+](=O)[O-])c1
N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.6495)
True values: tensor(1.)
Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
N+ O O- O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.2720)
True values: tensor(0.)
Cc1ccc2ccccc2c1[N+](=O)[O-]
N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1951)
True values: tensor(0.)
Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0069)
True values: tensor(0.)
CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
S O O N N+ O O- N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0343)
True values: tensor(0.)
CN(N=O)C(=N)N[N+](=O)[O-]
N N O NH NH N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0703)
True values: tensor(0.)
COc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.6732)
True values: tensor(1.)
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
O P S O O N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0696)
True values: tensor(0.)
N#CCc1ccccc1[N+](=O)[O-]
N N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.4668)
True values: tensor(0.)
Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
NH2 Cl N+ O O- Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1062)
True values: tensor(0.)
Nc1cc([N+](=O)[O-])ccc1O
NH2 N+ O O- OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1994)
True values: tensor(0.)
Nc1ccc([N+](=O)[O-])c(N)c1
H2N N+ O O- NH2 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0520)
True values: tensor(0.)
Nc1ccc([N+](=O)[O-])cc1
NH2 N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.2118)
True values: tensor(0.)
Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 N+ O O- N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.2778)
True values: tensor(0.)
Nc1ccc([N+](=O)[O-])cc1N
NH2 N+ O O- NH2 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1253)
True values: tensor(0.)
Nc1ccc([N+](=O)[O-])cc1O
NH2 N+ O O- OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.3134)
True values: tensor(0.)
Nc1ccc(Cl)cc1[N+](=O)[O-]
NH2 Cl N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0956)
True values: tensor(0.)
Nc1ccc(O)c([N+](=O)[O-])c1
H2N OH N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0458)
True values: tensor(0.)
Nc1cccc([N+](=O)[O-])c1
H2N N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0073)
True values: tensor(0.)
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.2714)
True values: tensor(0.)
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1
O N+ O- N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1077)
True values: tensor(0.)
O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO
O N+ O- N HO OH NH OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0319)
True values: tensor(0.)
O=[N+]([O-])c1ccc(CCO)cc1
O N+ O- OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.2792)
True values: tensor(0.)
O=[N+]([O-])c1ccc(Cl)c(Cl)c1
O N+ O- Cl Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.2438)
True values: tensor(0.)
O=[N+]([O-])c1ccc(Cl)cc1Cl
O N+ O- Cl Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1426)
True values: tensor(0.)
O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
O N+ O- F N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0544)
True values: tensor(0.)
O=[N+]([O-])c1cccc([N+](=O)[O-])c1
O N+ O- N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1016)
True values: tensor(0.)
O=[N+]([O-])c1cccc(CCl)c1
O N+ O- Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0466)
True values: tensor(0.)
O=[N+]([O-])c1cccc(O)c1
O N+ O- OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.2585)
True values: tensor(0.)
O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12
O N+ O- N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1134)
True values: tensor(0.)
O=[N+]([O-])c1cccc2ccccc12
O N+ O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1184)
True values: tensor(0.)
O=[N+]([O-])c1ccccc1CCl
O N+ O- Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0721)
True values: tensor(0.)
O=C(Cl)c1ccc([N+](=O)[O-])cc1
O Cl N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0564)
True values: tensor(0.)
O=C(Cl)c1cccc([N+](=O)[O-])c1
O Cl N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0637)
True values: tensor(0.)
O=C(Cl)c1ccccc1[N+](=O)[O-]
O Cl N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0106)
True values: tensor(0.)
O=C(O)c1ccc([N+](=O)[O-])cc1
O OH N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0073)
True values: tensor(0.)
O=C(O)c1cccc([N+](=O)[O-])c1
O HO N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0074)
True values: tensor(0.)
O=C(O)c1ccccc1[N+](=O)[O-]
O OH N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0088)
True values: tensor(0.)
O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
O HO NH O N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.2573)
True values: tensor(1.)
O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
O OH N+ O O- O N+ O O- OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0301)
True values: tensor(0.)
O=C1OC(=O)c2cc([N+](=O)[O-])ccc21
O O O N+ O O- 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.1822)
True values: tensor(0.)
O=Cc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.7315)
True values: tensor(0.)
O=Cc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.4782)
True values: tensor(1.)
O=Cc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0142)
True values: tensor(0.)
O=Cc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0175)
True values: tensor(0.)
O=Cc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.3261)
True values: tensor(0.)
O=Cc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.7559)
True values: tensor(0.)
O=Cc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0474)
True values: tensor(0.)
O=Cc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.4353)
True values: tensor(0.)
O=Cc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.7949)
True values: tensor(0.)
O=Cc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0219)
True values: tensor(0.)
O=[N+]([O-])c1ccccc1CCl
O N+ O- Cl 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0347)
True values: tensor(0.)
O=[N+]([O-])c1ccccc1CCl
O N+ O- Cl 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.6146)
True values: tensor(0.)
O=[N+]([O-])c1ccccc1CCl
O N+ O- Cl 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.1878)
True values: tensor(0.)
O=[N+]([O-])c1ccccc1CCl
O N+ O- Cl 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.4262)
True values: tensor(0.)
O=[N+]([O-])c1ccccc1CCl
O N+ O- Cl 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0237)
True values: tensor(0.)
O=[N+]([O-])c1ccccc1CCl
O N+ O- Cl 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0085)
True values: tensor(1.)
O=[N+]([O-])c1ccccc1CCl
O N+ O- Cl 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.5420)
True values: tensor(1.)
O=[N+]([O-])c1ccccc1CCl
O N+ O- Cl 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.4480)
True values: tensor(0.)
O=[N+]([O-])c1ccccc1CCl
O N+ O- Cl 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0732)
True values: tensor(0.)
O=[N+]([O-])c1ccccc1CCl
O N+ O- Cl 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.2755)
True values: tensor(0.)
O=[N+]([O-])c1ccccc1CCl
O N+ O- Cl 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.2375)
True values: tensor(0.)
O=[N+]([O-])c1ccccc1CCl
O N+ O- Cl 
Tasks: 14 NR-AR **********************
Predict values: tensor(7.5781e-06)
True values: tensor(0.)
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0001)
True values: tensor(0.)
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0091)
True values: tensor(0.)
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0114)
True values: tensor(0.)
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.0322)
True values: tensor(0.)
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0079)
True values: tensor(0.)
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(8.1521e-05)
True values: tensor(0.)
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.9968)
True values: tensor(1.)
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.1913)
True values: tensor(0.)
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.7296)
True values: tensor(0.)
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0022)
True values: tensor(0.)
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0107)
True values: tensor(0.)
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
O N+ O- N+ O O- N+ O O- N+ O O- 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0276)
True values: tensor(0.)
COc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0405)
True values: tensor(0.)
COc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.3019)
True values: tensor(0.)
COc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.3317)
True values: tensor(0.)
COc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.1754)
True values: tensor(0.)
COc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0176)
True values: tensor(0.)
COc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0036)
True values: tensor(0.)
COc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.1747)
True values: tensor(0.)
COc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0264)
True values: tensor(0.)
COc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0417)
True values: tensor(0.)
COc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.2184)
True values: tensor(0.)
COc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0428)
True values: tensor(0.)
COc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0272)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.5045)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.5860)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.3569)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.3486)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0651)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0053)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.4432)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.4261)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0586)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.7455)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.3705)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0192)
True values: tensor(0.)
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 Br N+ O O- N+ O O- 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.4572)
True values: tensor(0.)
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 Br N+ O O- N+ O O- 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.8500)
True values: tensor(1.)
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 Br N+ O O- N+ O O- 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.2813)
True values: tensor(0.)
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 Br N+ O O- N+ O O- 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.1770)
True values: tensor(0.)
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 Br N+ O O- N+ O O- 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0154)
True values: tensor(0.)
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 Br N+ O O- N+ O O- 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.8020)
True values: tensor(1.)
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 Br N+ O O- N+ O O- 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.5057)
True values: tensor(0.)
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 Br N+ O O- N+ O O- 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.1717)
True values: tensor(0.)
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 Br N+ O O- N+ O O- 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.9295)
True values: tensor(1.)
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 Br N+ O O- N+ O O- 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.5441)
True values: tensor(0.)
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 Br N+ O O- N+ O O- 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3079)
True values: tensor(1.9360)
Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
NH2 Cl N+ O O- Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4229)
True values: tensor(3.4510)
O=[N+]([O-])c1cccc([N+](=O)[O-])c1
O N+ O- N+ O O- 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3465)
True values: tensor(1.3460)
Cc1ccc(N)cc1[N+](=O)[O-]
H2N N+ O O- 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2568)
True values: tensor(2.0210)
Nc1ccc(O)c([N+](=O)[O-])c1
H2N OH N+ O O- 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1663)
True values: tensor(2.8320)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.3760)
True values: tensor(4.6410)
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
O P S O O N+ O O- 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0072)
True values: tensor(1.5950)
O=[N+]([O-])c1ccc2ccccc2c1
O N+ O- 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3973)
True values: tensor(2.5450)
CC(Cl)(Cl)[N+](=O)[O-]
Cl Cl N+ O O- 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4690)
True values: tensor(2.3130)
Cc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
N+ O O- H2N N+ O O- 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5131)
True values: tensor(2.1510)
Cc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 N+ O O- N+ O O- 
Tasks: 27 LC50DM **********************
Predict values: tensor(4.2045)
True values: tensor(3.7160)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 27 LC50DM **********************
Predict values: tensor(6.7923)
True values: tensor(9.1610)
CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
O P O O O N+ O O- 
Tasks: 28 BCF **********************
Predict values: tensor(0.9149)
True values: tensor(0.7794)
COc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 28 BCF **********************
Predict values: tensor(0.5604)
True values: tensor(0.8300)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 29 LC50 **********************
Predict values: tensor(4.4021)
True values: tensor(4.0840)
Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 N+ O O- N+ O O- 
Tasks: 29 LC50 **********************
Predict values: tensor(3.6179)
True values: tensor(3.3370)
Cc1ccc([N+](=O)[O-])cc1N
N+ O O- NH2 
Tasks: 29 LC50 **********************
Predict values: tensor(3.4122)
True values: tensor(3.0790)
Nc1ccc([N+](=O)[O-])cc1
NH2 N+ O O- 
Tasks: 29 LC50 **********************
Predict values: tensor(5.4947)
True values: tensor(4.9760)
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- N+ O O- 
Tasks: 29 LC50 **********************
Predict values: tensor(3.5383)
True values: tensor(3.7680)
Cc1ccc(N)cc1[N+](=O)[O-]
H2N N+ O O- 
Tasks: 29 LC50 **********************
Predict values: tensor(4.3022)
True values: tensor(5.4470)
O=[N+]([O-])c1ccccc1[N+](=O)[O-]
O N+ O- N+ O O- 
Tasks: 29 LC50 **********************
Predict values: tensor(4.4382)
True values: tensor(4.9930)
Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 30 IGC50 **********************
Predict values: tensor(4.0109)
True values: tensor(3.4600)
O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]
O N+ O- OH N+ O O- 
Tasks: 30 IGC50 **********************
Predict values: tensor(3.3786)
True values: tensor(2.9300)
COc1ccccc1[N+](=O)[O-]
O N+ O O- 
Tasks: 30 IGC50 **********************
Predict values: tensor(4.1756)
True values: tensor(5.1600)
O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
O N+ O- Cl N+ O O- 
Tasks: 30 IGC50 **********************
Predict values: tensor(3.9808)
True values: tensor(4.1600)
O=[N+]([O-])c1ccc(Cl)c(Cl)c1
O N+ O- Cl Cl 
Tasks: 30 IGC50 **********************
Predict values: tensor(3.5582)
True values: tensor(3.4700)
Nc1cc([N+](=O)[O-])ccc1O
NH2 N+ O O- OH 
Tasks: 30 IGC50 **********************
Predict values: tensor(3.1422)
True values: tensor(4.1200)
Nc1ccc([N+](=O)[O-])cc1
NH2 N+ O O- 
Tasks: 30 IGC50 **********************
Predict values: tensor(3.6208)
True values: tensor(3.8300)
CCOc1ccc([N+](=O)[O-])cc1
O N+ O O- 
Tasks: 30 IGC50 **********************
Predict values: tensor(3.7508)
True values: tensor(3.8800)
Nc1ccc(O)c([N+](=O)[O-])c1
H2N OH N+ O O- 
Tasks: 30 IGC50 **********************
Predict values: tensor(3.5911)
True values: tensor(3.7500)
Nc1ccc([N+](=O)[O-])cc1Cl
NH2 N+ O O- Cl 
Tasks: 30 IGC50 **********************
Predict values: tensor(3.4189)
True values: tensor(3.4600)
O=[N+]([O-])c1ccc2ncccc2c1
O N+ O- N 
Tasks: 30 IGC50 **********************
Predict values: tensor(3.4610)
True values: tensor(5.2300)
O=Cc1ccc([N+](=O)[O-])o1
O N+ O O- O
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